N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

C53H66ClN11O5 — CID 171081484

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171081484) has the molecular formula C53H66ClN11O5 and a molecular weight of 972.64 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171081484
• Molecular Formula: C53H66ClN11O5
• Molecular Weight: 972.64 g/mol
• Exact Mass: 971.49
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N(C)C4CC(CC5CCN(c6ncc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)cn6)CC5)C4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C53H66ClN11O5/c1-9-41-47(68)63(7)42-30-56-50(60-44(42)65(41)36-12-10-11-13-36)59-40-17-15-33(25-43(40)69-8)46(67)62(6)37-23-32(24-37)22-31-18-20-64(21-19-31)51-57-28-35(29-58-51)45(66)61-48-52(2,3)49(53(48,4)5)70-38-16-14-34(27-55)39(54)26-38/h14-17,25-26,28-32,36-37,41,48-49H,9-13,18-24H2,1-8H3,(H,61,66)(H,56,59,60)/t32?,37?,41-,48?,49?/m1/s1
• InChIKey: LOHDMSHMLCUSBZ-WLIZVPIESA-N
• XLogP: 8.82
• TPSA: 182.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.64
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171081484) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N(C)C4CC(CC5CCN(c6ncc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)cn6)CC5)C4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is LOHDMSHMLCUSBZ-WLIZVPIESA-N. The full InChI is InChI=1S/C53H66ClN11O5/c1-9-41-47(68)63(7)42-30-56-50(60-44(42)65(41)36-12-10-11-13-36)59-40-17-15-33(25-43(40)69-8)46(67)62(6)37-23-32(24-37)22-31-18-20-64(21-19-31)51-57-28-35(29-58-51)45(66)61-48-52(2,3)49(53(48,4)5)70-38-16-14-34(27-55)39(54)26-38/h14-17,25-26,28-32,36-37,41,48-49H,9-13,18-24H2,1-8H3,(H,61,66)(H,56,59,60)/t32?,37?,41-,48?,49?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 972.64 g/mol, XLogP of 8.82, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]cyclobutyl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171081484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).